1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one

C21H22ClNO2S — CID 178137332

IUPAC1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(c2ccccc2)C1)c1cc(Cl)c2c(c1)SCCO2
InChIInChI=1S/C21H22ClNO2S/c22-18-12-17(13-20-21(18)25-10-11-26-20)19(24)7-9-23-8-6-16(14-23)15-4-2-1-3-5-15/h1-5,12-13,16H,6-11,14H2
InChIKeyIOBLQWIDYSWDHD-UHFFFAOYSA-N
MW387.93 g/mol
LogP4.89
Rot. Bonds5

About 1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one

1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one (PubChem CID 178137332) has the molecular formula C21H22ClNO2S and a molecular weight of 387.93 g/mol. Its IUPAC name is 1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
PubChem CID178137332
Molecular FormulaC21H22ClNO2S
Molecular Weight387.93 g/mol
Exact Mass387.11
IUPAC Name1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(c2ccccc2)C1)c1cc(Cl)c2c(c1)SCCO2
InChIInChI=1S/C21H22ClNO2S/c22-18-12-17(13-20-21(18)25-10-11-26-20)19(24)7-9-23-8-6-16(14-23)15-4-2-1-3-5-15/h1-5,12-13,16H,6-11,14H2
InChIKeyIOBLQWIDYSWDHD-UHFFFAOYSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137195
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137267
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 178137053
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137534
6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one
CID 178137220
3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 1145568
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137249
1-(3,4-dimethoxyphenyl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 745591
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 178137070

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one (CID 178137332) is 1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one is O=C(CCN1CCC(c2ccccc2)C1)c1cc(Cl)c2c(c1)SCCO2.
What is the InChIKey of 1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one?
The InChIKey is IOBLQWIDYSWDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2S/c22-18-12-17(13-20-21(18)25-10-11-26-20)19(24)7-9-23-8-6-16(14-23)15-4-2-1-3-5-15/h1-5,12-13,16H,6-11,14H2.
What are the key properties of 1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one?
1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one has a molecular weight of 387.93 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 178137332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).